5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid

C13H13ClIN3O2 — CID 107607560

IUPAC5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)nn1-c1ccc(I)cc1Cl
InChIInChI=1S/C13H13ClIN3O2/c1-13(2,3)12-16-10(11(19)20)17-18(12)9-5-4-7(15)6-8(9)14/h4-6H,1-3H3,(H,19,20)
InChIKeyPTZKOIITBXTAKG-UHFFFAOYSA-N
MW405.62 g/mol
LogP3.52
Rot. Bonds2

About 5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid

5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 107607560) has the molecular formula C13H13ClIN3O2 and a molecular weight of 405.62 g/mol. Its IUPAC name is 5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID107607560
Molecular FormulaC13H13ClIN3O2
Molecular Weight405.62 g/mol
Exact Mass404.97
IUPAC Name5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)nn1-c1ccc(I)cc1Cl
InChIInChI=1S/C13H13ClIN3O2/c1-13(2,3)12-16-10(11(19)20)17-18(12)9-5-4-7(15)6-8(9)14/h4-6H,1-3H3,(H,19,20)
InChIKeyPTZKOIITBXTAKG-UHFFFAOYSA-N
XLogP3.52
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.62
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid (CID 107607560) is 5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid is CC(C)(C)c1nc(C(=O)O)nn1-c1ccc(I)cc1Cl.
What is the InChIKey of 5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is PTZKOIITBXTAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClIN3O2/c1-13(2,3)12-16-10(11(19)20)17-18(12)9-5-4-7(15)6-8(9)14/h4-6H,1-3H3,(H,19,20).
What are the key properties of 5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid?
5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 405.62 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2-chloro-4-iodophenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 107607560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).